5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H17N3O2S — CID 678138

IUPAC5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C15H17N3O2S/c1-3-18(4-2)11-7-5-10(6-8-11)9-12-13(19)16-15(21)17-14(12)20/h5-9H,3-4H2,1-2H3,(H2,16,17,19,20,21)
InChIKeyUWGKOXLKMHPSTG-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.45
Rot. Bonds4

About 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 678138) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID678138
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C15H17N3O2S/c1-3-18(4-2)11-7-5-10(6-8-11)9-12-13(19)16-15(21)17-14(12)20/h5-9H,3-4H2,1-2H3,(H2,16,17,19,20,21)
InChIKeyUWGKOXLKMHPSTG-UHFFFAOYSA-N
XLogP1.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 678138) is 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UWGKOXLKMHPSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-18(4-2)11-7-5-10(6-8-11)9-12-13(19)16-15(21)17-14(12)20/h5-9H,3-4H2,1-2H3,(H2,16,17,19,20,21).
What are the key properties of 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 303.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 678138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).